EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	HTF5MWA6ME
EPA CompTox	DTXSID2066779

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

HTF5MWA6ME

EPA CompTox

DTXSID2066779


InChI Key	GBQWKOINWFTDGY-UHFFFAOYSA-N
Smiles	Cc1c(cccc1)C(=O)OOC(C)(C)C
InChI	InChI=1S/C12H16O3/c1-9-7-5-6-8-10(9)11(13)14-15-12(2,3)4/h5-8H,1-4H3

InChI Key

GBQWKOINWFTDGY-UHFFFAOYSA-N

Smiles

Cc1c(cccc1)C(=O)OOC(C)(C)C

InChI

InChI=1S/C12H16O3/c1-9-7-5-6-8-10(9)11(13)14-15-12(2,3)4/h5-8H,1-4H3

Property Name	Value
Molecular Formula	C12H16O3
Molecular Weight	208.11
AlogP	2.88
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	35.53
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C12H16O3

Molecular Weight

208.11

AlogP

2.88

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

35.53

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	22313-62-8
NORMAN SUSDAT
FDA SRS	HTF5MWA6ME
PubChem	89655
ChemSpider	80919.0

Resources

Reference

CAS NUMBER

22313-62-8

NORMAN SUSDAT

FDA SRS

HTF5MWA6ME

PubChem

89655

ChemSpider

80919.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

BENZENECARBOPEROXOIC ACID, 2-METHYL-, 1,1-DIMETHYLETHYL ESTER

Structure

Physicochemical Descriptors

Cross References